2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole

C22H25N — CID 142106669

IUPAC2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole
SMILESc1ccc(CCc2cccc(CCCCc3ccc[nH]3)c2)cc1
InChIInChI=1S/C22H25N/c1-2-8-19(9-3-1)15-16-21-12-6-11-20(18-21)10-4-5-13-22-14-7-17-23-22/h1-3,6-9,11-12,14,17-18,23H,4-5,10,13,15-16H2
InChIKeyHYNQIRZUVKKIKF-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.37
Rot. Bonds8

About 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole

2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole (PubChem CID 142106669) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole
PubChem CID142106669
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole
SMILESc1ccc(CCc2cccc(CCCCc3ccc[nH]3)c2)cc1
InChIInChI=1S/C22H25N/c1-2-8-19(9-3-1)15-16-21-12-6-11-20(18-21)10-4-5-13-22-14-7-17-23-22/h1-3,6-9,11-12,14,17-18,23H,4-5,10,13,15-16H2
InChIKeyHYNQIRZUVKKIKF-UHFFFAOYSA-N
XLogP5.37
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
2-pentyl-1H-azonine
CID 174935963
1-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
4-phenylbutylbenzene
CID 141301927
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
2-[3-(5-phenylpentyl)phenyl]ethanol
CID 19755656
2-hexacosyl-1H-pyrrole
CID 173177329
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
triphenyl-[2-[3-(5-phenylpentyl)phenyl]ethyl]phosphanium
CID 19755680
4-(1H-pyrrol-2-yl)butylboronic acid
CID 57112268
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole?
The IUPAC name of 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole (CID 142106669) is 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole.
What is the SMILES notation for 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole?
The canonical SMILES for 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole is c1ccc(CCc2cccc(CCCCc3ccc[nH]3)c2)cc1.
What is the InChIKey of 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole?
The InChIKey is HYNQIRZUVKKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-2-8-19(9-3-1)15-16-21-12-6-11-20(18-21)10-4-5-13-22-14-7-17-23-22/h1-3,6-9,11-12,14,17-18,23H,4-5,10,13,15-16H2.
What are the key properties of 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole?
2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole has a molecular weight of 303.45 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole is sourced from PubChem (CID 142106669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).